Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K0H1J6311W

Structure

InChI Key ODOMHABFTBNARE-LNHYMDRVSA-N
Smiles CCC(=O)OC1CCC2C3CCC4(C)C(CC[C@@]4(O)CC)C3CCC2=C1
InChI
InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16?,17?,18?,19?,20?,22?,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H36O3
Molecular Weight 360.27
AlogP 5.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 3638-82-2
NORMAN SUSDAT
FDA SRS K0H1J6311W